N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide

C26H34ClN5O2 — CID 21060093

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
SMILESCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CNC2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-30(2)18-20-5-3-4-6-24(20)31-11-13-32(14-12-31)26(34)23(29-25(33)21-16-28-17-21)15-19-7-9-22(27)10-8-19/h3-10,21,23,28H,11-18H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeySFWBXIWJMHRAIU-HSZRJFAPSA-N
MW484.04 g/mol
LogP2.00
Rot. Bonds8

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide (PubChem CID 21060093) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
PubChem CID21060093
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
SMILESCN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CNC2)CC1
InChIInChI=1S/C26H34ClN5O2/c1-30(2)18-20-5-3-4-6-24(20)31-11-13-32(14-12-31)26(34)23(29-25(33)21-16-28-17-21)15-19-7-9-22(27)10-8-19/h3-10,21,23,28H,11-18H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeySFWBXIWJMHRAIU-HSZRJFAPSA-N
XLogP2.00
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide
CID 10208130
N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(2-oxo-1H-imidazol-3-yl)phenyl]piperidin-1-yl]propan-2-yl]azetidine-3-carboxamide
CID 23587457
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69075433
(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10283225
1-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-(piperidin-4-ylmethyl)urea
CID 21060081
tert-butyl (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69072944
N-[(2R)-1-[4-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050
2-amino-N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]acetamide
CID 72788708
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 21060097
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173135481
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173142774

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide (CID 21060093) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide is CN(C)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CNC2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide?
The InChIKey is SFWBXIWJMHRAIU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34ClN5O2/c1-30(2)18-20-5-3-4-6-24(20)31-11-13-32(14-12-31)26(34)23(29-25(33)21-16-28-17-21)15-19-7-9-22(27)10-8-19/h3-10,21,23,28H,11-18H2,1-2H3,(H,29,33)/t23-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide has a molecular weight of 484.04 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(dimethylamino)methyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 21060093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).